2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate

C19H16F4O4 — CID 91723985

IUPAC2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F4O4/c1-10(2)8-26-18(24)12-5-3-4-6-13(12)19(25)27-9-11-7-14(20)16(22)17(23)15(11)21/h3-7,10H,8-9H2,1-2H3
InChIKeyJXTOTORXXQWOPP-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.41
Rot. Bonds6

About 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91723985) has the molecular formula C19H16F4O4 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91723985
Molecular FormulaC19H16F4O4
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Name2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F4O4/c1-10(2)8-26-18(24)12-5-3-4-6-13(12)19(25)27-9-11-7-14(20)16(22)17(23)15(11)21/h3-7,10H,8-9H2,1-2H3
InChIKeyJXTOTORXXQWOPP-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91723985) is 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is JXTOTORXXQWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4O4/c1-10(2)8-26-18(24)12-5-3-4-6-13(12)19(25)27-9-11-7-14(20)16(22)17(23)15(11)21/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 384.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91723985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).